1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole

C37H58N4O2 — CID 123952644

About 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole

1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole (PubChem CID 123952644) has the molecular formula C37H58N4O2 and a molecular weight of 590.90 g/mol. Its IUPAC name is 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole
• PubChem CID: 123952644
• Molecular Formula: C37H58N4O2
• Molecular Weight: 590.90 g/mol
• Exact Mass: 590.46
• IUPAC Name: 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole
• SMILES: COCCCCCOCCN1CCCC(c2nc3ccccc3n2C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)C1
• InChI: InChI=1S/C37H58N4O2/c1-42-19-5-2-6-20-43-21-18-39-17-9-12-30(27-39)37-38-35-15-3-4-16-36(35)41(37)34-25-31-13-8-14-32(26-34)40(31)33-23-28-10-7-11-29(22-28)24-33/h3-4,15-16,28-34H,2,5-14,17-27H2,1H3
• InChIKey: BBJYTFWBKADKJK-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.90
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole?

The IUPAC name of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole (CID 123952644) is 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole.

What is the SMILES notation for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole?

The canonical SMILES for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole is COCCCCCOCCN1CCCC(c2nc3ccccc3n2C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)C1.

What is the InChIKey of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole?

The InChIKey is BBJYTFWBKADKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N4O2/c1-42-19-5-2-6-20-43-21-18-39-17-9-12-30(27-39)37-38-35-15-3-4-16-36(35)41(37)34-25-31-13-8-14-32(26-34)40(31)33-23-28-10-7-11-29(22-28)24-33/h3-4,15-16,28-34H,2,5-14,17-27H2,1H3.

What are the key properties of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole?

1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole has a molecular weight of 590.90 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole is sourced from PubChem (CID 123952644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).